[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol

C11H12N4O3 — CID 113301758

IUPAC[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1cc([N+](=O)[O-])ccc1-c1nnc(CO)n1C
InChIInChI=1S/C11H12N4O3/c1-7-5-8(15(17)18)3-4-9(7)11-13-12-10(6-16)14(11)2/h3-5,16H,6H2,1-2H3
InChIKeyBKDDRNRIMBOCFD-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.19
Rot. Bonds3

About [4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol

[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 113301758) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is [4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
PubChem CID113301758
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1cc([N+](=O)[O-])ccc1-c1nnc(CO)n1C
InChIInChI=1S/C11H12N4O3/c1-7-5-8(15(17)18)3-4-9(7)11-13-12-10(6-16)14(11)2/h3-5,16H,6H2,1-2H3
InChIKeyBKDDRNRIMBOCFD-UHFFFAOYSA-N
XLogP1.19
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396945
[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301756
4-methyl-3-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 115395412
N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine
CID 115945443
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301772
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
CID 58515578
4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide
CID 113366508
[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanol
CID 62399567
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115395940

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol (CID 113301758) is [4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol is Cc1cc([N+](=O)[O-])ccc1-c1nnc(CO)n1C.
What is the InChIKey of [4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is BKDDRNRIMBOCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7-5-8(15(17)18)3-4-9(7)11-13-12-10(6-16)14(11)2/h3-5,16H,6H2,1-2H3.
What are the key properties of [4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 248.24 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 113301758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).